1-[6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]-3-pentylurea

C17H29N5O2 — CID 167771837

IUPAC1-[6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]-3-pentylurea
SMILESCCCCCNC(=O)NC1CCC(=O)NC1c1ccnn1C(C)C
InChIInChI=1S/C17H29N5O2/c1-4-5-6-10-18-17(24)20-13-7-8-15(23)21-16(13)14-9-11-19-22(14)12(2)3/h9,11-13,16H,4-8,10H2,1-3H3,(H,21,23)(H2,18,20,24)
InChIKeyHEMPDDZBBUXJPR-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.27
Rot. Bonds7

About 1-[6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]-3-pentylurea

1-[6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]-3-pentylurea (PubChem CID 167771837) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]-3-pentylurea.

Molecular Properties

Compound Name1-[6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]-3-pentylurea
PubChem CID167771837
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name1-[6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]-3-pentylurea
SMILESCCCCCNC(=O)NC1CCC(=O)NC1c1ccnn1C(C)C
InChIInChI=1S/C17H29N5O2/c1-4-5-6-10-18-17(24)20-13-7-8-15(23)21-16(13)14-9-11-19-22(14)12(2)3/h9,11-13,16H,4-8,10H2,1-3H3,(H,21,23)(H2,18,20,24)
InChIKeyHEMPDDZBBUXJPR-UHFFFAOYSA-N
XLogP2.27
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea
CID 91230133
cyclohexylmethyl N-[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]carbamate
CID 127266887
2-(2,2-difluoroethyl)-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]pyrazole-3-carboxamide
CID 146130848
1-butyl-3-(2-propan-2-ylcyclohexyl)urea
CID 115610978
N-[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]imidazo[1,2-a]pyridine-6-carboxamide
CID 128989290
1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea
CID 10200800
1-butyl-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876777
tert-butyl 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate
CID 175392022
tert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate
CID 167357067
1-(1-methyl-5-oxopyrrolidin-3-yl)-3-pentylurea
CID 56794755
1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea
CID 11392789
2-oxo-N-pentylpiperidine-4-carboxamide
CID 110682108

Frequently Asked Questions

What is the IUPAC name of 1-[6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]-3-pentylurea?
The IUPAC name of 1-[6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]-3-pentylurea (CID 167771837) is 1-[6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]-3-pentylurea.
What is the SMILES notation for 1-[6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]-3-pentylurea?
The canonical SMILES for 1-[6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]-3-pentylurea is CCCCCNC(=O)NC1CCC(=O)NC1c1ccnn1C(C)C.
What is the InChIKey of 1-[6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]-3-pentylurea?
The InChIKey is HEMPDDZBBUXJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-4-5-6-10-18-17(24)20-13-7-8-15(23)21-16(13)14-9-11-19-22(14)12(2)3/h9,11-13,16H,4-8,10H2,1-3H3,(H,21,23)(H2,18,20,24).
What are the key properties of 1-[6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]-3-pentylurea?
1-[6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]-3-pentylurea has a molecular weight of 335.45 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]-3-pentylurea is sourced from PubChem (CID 167771837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).